2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C31H41F6N3O2 — CID 142021348

IUPAC2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1CCC(c2cccc(F)c2)C1.CN1CCC(CCC(F)(F)c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H22FNO2.C15H19F5N2/c1-16(2,3)14(15(19)20)18-8-7-12(10-18)11-5-4-6-13(17)9-11;1-22-8-5-11(6-9-22)4-7-14(16,17)13-3-2-12(10-21-13)15(18,19)20/h4-6,9,12,14H,7-8,10H2,1-3H3,(H,19,20);2-3,10-11H,4-9H2,1H3
InChIKeyLQBXIINUMDGCTC-UHFFFAOYSA-N
MW601.68 g/mol
LogP7.43
Rot. Bonds7

About 2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 142021348) has the molecular formula C31H41F6N3O2 and a molecular weight of 601.68 g/mol. Its IUPAC name is 2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID142021348
Molecular FormulaC31H41F6N3O2
Molecular Weight601.68 g/mol
Exact Mass601.31
IUPAC Name2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1CCC(c2cccc(F)c2)C1.CN1CCC(CCC(F)(F)c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H22FNO2.C15H19F5N2/c1-16(2,3)14(15(19)20)18-8-7-12(10-18)11-5-4-6-13(17)9-11;1-22-8-5-11(6-9-22)4-7-14(16,17)13-3-2-12(10-21-13)15(18,19)20/h4-6,9,12,14H,7-8,10H2,1-3H3,(H,19,20);2-3,10-11H,4-9H2,1H3
InChIKeyLQBXIINUMDGCTC-UHFFFAOYSA-N
XLogP7.43
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 142021348) is 2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N1CCC(c2cccc(F)c2)C1.CN1CCC(CCC(F)(F)c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is LQBXIINUMDGCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2.C15H19F5N2/c1-16(2,3)14(15(19)20)18-8-7-12(10-18)11-5-4-6-13(17)9-11;1-22-8-5-11(6-9-22)4-7-14(16,17)13-3-2-12(10-21-13)15(18,19)20/h4-6,9,12,14H,7-8,10H2,1-3H3,(H,19,20);2-3,10-11H,4-9H2,1H3.
What are the key properties of 2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 601.68 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoro-3-(1-methylpiperidin-4-yl)propyl]-5-(trifluoromethyl)pyridine;2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 142021348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).